1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

C16H21N3S — CID 105160076

IUPAC1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2Cc3ccccc3S2)n(C)n1
InChIInChI=1S/C16H21N3S/c1-3-12-9-13(19(2)18-12)10-14(17)16-8-11-6-4-5-7-15(11)20-16/h4-7,9,14,16H,3,8,10,17H2,1-2H3
InChIKeyNYHLCIOOHGAGSW-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.57
Rot. Bonds4

About 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (PubChem CID 105160076) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
PubChem CID105160076
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
SMILESCCc1cc(CC(N)C2Cc3ccccc3S2)n(C)n1
InChIInChI=1S/C16H21N3S/c1-3-12-9-13(19(2)18-12)10-14(17)16-8-11-6-4-5-7-15(11)20-16/h4-7,9,14,16H,3,8,10,17H2,1-2H3
InChIKeyNYHLCIOOHGAGSW-UHFFFAOYSA-N
XLogP2.57
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105162301
1-(2,3-dihydro-1,4-benzoxathiin-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 106601395
1-(1,4-dithian-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine
CID 79973099
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 104999178
2-(5-chloro-2-methoxyphenyl)-1-(2,3-dihydro-1-benzothiophen-2-yl)ethanamine
CID 105137284
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 105121936
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(1,3-thiazol-2-yl)ethanamine
CID 105169029
[1-(2,3-dihydro-1-benzofuran-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethyl]hydrazine
CID 105263051
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanamine
CID 105152342
1-(2,3-dihydro-1-benzothiophen-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103029885
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(5-methyloxolan-3-yl)ethanamine
CID 104999342
2-(3-ethyl-1-methylpyrazol-5-yl)-1-(2-methylsulfanylphenyl)ethanamine
CID 104999307

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The IUPAC name of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine (CID 105160076) is 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine.
What is the SMILES notation for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The canonical SMILES for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is CCc1cc(CC(N)C2Cc3ccccc3S2)n(C)n1.
What is the InChIKey of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
The InChIKey is NYHLCIOOHGAGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-3-12-9-13(19(2)18-12)10-14(17)16-8-11-6-4-5-7-15(11)20-16/h4-7,9,14,16H,3,8,10,17H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine?
1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine has a molecular weight of 287.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzothiophen-2-yl)-2-(3-ethyl-1-methylpyrazol-5-yl)ethanamine is sourced from PubChem (CID 105160076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).